(3R)-3-[5-(4-morpholin-4-ylpyrimidin-2-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile

C15H21N7O3S — CID 129195635

IUPAC(3R)-3-[5-(4-morpholin-4-ylpyrimidin-2-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile
SMILESN#CN1CC[C@@H](N2CCN(c3nccc(N4CCOCC4)n3)S2(=O)=O)C1
InChIInChI=1S/C15H21N7O3S/c16-12-19-4-2-13(11-19)21-5-6-22(26(21,23)24)15-17-3-1-14(18-15)20-7-9-25-10-8-20/h1,3,13H,2,4-11H2/t13-/m1/s1
InChIKeyPEEWHSVSBZNERP-CYBMUJFWSA-N
MW379.45 g/mol
LogP-0.76
Rot. Bonds3

About (3R)-3-[5-(4-morpholin-4-ylpyrimidin-2-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile

(3R)-3-[5-(4-morpholin-4-ylpyrimidin-2-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile (PubChem CID 129195635) has the molecular formula C15H21N7O3S and a molecular weight of 379.45 g/mol. Its IUPAC name is (3R)-3-[5-(4-morpholin-4-ylpyrimidin-2-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name(3R)-3-[5-(4-morpholin-4-ylpyrimidin-2-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile
PubChem CID129195635
Molecular FormulaC15H21N7O3S
Molecular Weight379.45 g/mol
Exact Mass379.14
IUPAC Name(3R)-3-[5-(4-morpholin-4-ylpyrimidin-2-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile
SMILESN#CN1CC[C@@H](N2CCN(c3nccc(N4CCOCC4)n3)S2(=O)=O)C1
InChIInChI=1S/C15H21N7O3S/c16-12-19-4-2-13(11-19)21-5-6-22(26(21,23)24)15-17-3-1-14(18-15)20-7-9-25-10-8-20/h1,3,13H,2,4-11H2/t13-/m1/s1
InChIKeyPEEWHSVSBZNERP-CYBMUJFWSA-N
XLogP-0.76
TPSA105.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 5-0.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-(4-morpholin-4-ylpyrimidin-2-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile?
The IUPAC name of (3R)-3-[5-(4-morpholin-4-ylpyrimidin-2-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile (CID 129195635) is (3R)-3-[5-(4-morpholin-4-ylpyrimidin-2-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for (3R)-3-[5-(4-morpholin-4-ylpyrimidin-2-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile?
The canonical SMILES for (3R)-3-[5-(4-morpholin-4-ylpyrimidin-2-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile is N#CN1CC[C@@H](N2CCN(c3nccc(N4CCOCC4)n3)S2(=O)=O)C1.
What is the InChIKey of (3R)-3-[5-(4-morpholin-4-ylpyrimidin-2-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile?
The InChIKey is PEEWHSVSBZNERP-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21N7O3S/c16-12-19-4-2-13(11-19)21-5-6-22(26(21,23)24)15-17-3-1-14(18-15)20-7-9-25-10-8-20/h1,3,13H,2,4-11H2/t13-/m1/s1.
What are the key properties of (3R)-3-[5-(4-morpholin-4-ylpyrimidin-2-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile?
(3R)-3-[5-(4-morpholin-4-ylpyrimidin-2-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile has a molecular weight of 379.45 g/mol, XLogP of -0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-(4-morpholin-4-ylpyrimidin-2-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 129195635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).